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NCID-ZINC01558490

 MMsINC code: MMs02221474
Type: Neutral
Formula: C11H16N2O8
SMILES:   OC(=O)CN(CC(O)=O)C1CC1N(CC(O)=O)CC(O)=O
InChI:   InChI=1/C11H16N2O8/c14-8(15)2-12(3-9(16)17)6-1-7(6)13(4-10(18)19)5-11(20)21/h6-7H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.255 g/mol  logS: 0.27971  SlogP: -1.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288285  Sterimol/B1: 2.56003  Sterimol/B2: 3.36355  Sterimol/B3: 4.76321
  Sterimol/B4: 7.46453  Sterimol/L: 13.3073 
 
 Surface and Volume Properties
  Accessible surface: 475.873  Positive charged surface: 309.672  Negative charged surface: 166.201  Volume: 252.5
  Hydrophobic surface: 148.098  Hydrophilic surface: 327.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02221475
NCID-ZINC01558490